Fluorine in PDB 8i0c: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703:
1.1.1.188; 1.1.1.210; 1.1.1.357; 1.1.1.53; 1.1.1.62;

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703, PDB code: 8i0c was solved by J.Jiang, S.He, Y.Liu, P.Fang, H.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.17 / 2.33
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.209, 49.921, 83.843, 74.54, 74.12, 61.65
R / Rfree (%)	18.2 / 26.2

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703 (pdb code 8i0c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703, PDB code: 8i0c:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:29.9 occ:1.00 FAL A:JTN402 0.0 29.9 1.0 CAK A:JTN402 1.4 33.5 1.0 CAO A:JTN402 2.4 22.8 1.0 CAJ A:JTN402 2.4 32.0 1.0 CAH A:JTN402 2.9 47.0 1.0 CAG A:JTN402 3.0 38.5 1.0 CAN A:JTN402 3.6 22.2 1.0 CAI A:JTN402 3.7 26.6 1.0 CZ3 A:TRP86 3.8 21.5 1.0 CH2 A:TRP86 3.8 22.2 1.0 O7N A:NAP401 4.0 23.2 1.0 CAM A:JTN402 4.1 29.6 1.0 CAD A:JTN402 4.2 62.4 1.0 CD2 A:HIS117 4.2 15.6 1.0 CAF A:JTN402 4.2 51.5 1.0 ND2 A:ASN167 4.4 19.4 1.0 CB A:SER118 4.4 26.6 1.0 NE2 A:HIS117 4.5 15.9 1.0 OAU A:JTN402 4.9 23.1 1.0 CAQ A:JTN402 4.9 22.5 1.0 O A:HIS117 4.9 14.4 1.0 CD2 A:LEU54 5.0 20.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:37.7 occ:1.00 FAL B:JTN402 0.0 37.7 1.0 CAK B:JTN402 1.4 26.7 1.0 CAO B:JTN402 2.4 19.5 1.0 CAJ B:JTN402 2.4 31.4 1.0 CAH B:JTN402 2.9 56.2 1.0 CAG B:JTN402 3.0 50.9 1.0 CAN B:JTN402 3.6 21.2 1.0 CAI B:JTN402 3.7 28.5 1.0 CH2 B:TRP86 4.0 21.6 1.0 CZ3 B:TRP86 4.0 20.3 1.0 CAM B:JTN402 4.1 23.7 1.0 CAD B:JTN402 4.2 59.7 1.0 CAF B:JTN402 4.2 60.0 1.0 O7N B:NAP401 4.2 11.7 1.0 CD2 B:HIS117 4.2 11.3 1.0 ND2 B:ASN167 4.3 11.9 1.0 NE2 B:HIS117 4.4 18.9 1.0 CB B:SER118 4.5 13.3 1.0 CAQ B:JTN402 4.9 21.2 1.0 CD2 B:LEU54 5.0 24.9 1.0

S.He, X.Chu, Y.Wu, J.Jiang, P.Fang, Y.Chen, Y.Liu, Z.Qiu, Y.Xiao, Z.Li, D.Pan, Q.Zhang, H.Xie, S.Xing, F.Feng, W.Liu, Q.Guo, L.Zhao, P.Yang, H.Sun. Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors For Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment. J.Med.Chem. V. 66 9537 2023.
ISSN: ISSN 0022-2623
PubMed: 37409679
DOI: 10.1021/ACS.JMEDCHEM.3C00213